
 CHEMBL3733065

 73 78  0  0  0  0  0  0  0  0999 V2000
    9.5989    1.4811   -1.8191 C   0  0  0  0  0
   10.5543    2.6535   -1.6891 C   0  0  0  0  0
   10.3397    3.3838   -0.4575 N   0  0  0  0  0
    9.3807    4.3039   -0.1648 C   0  0  0  0  0
    9.2645    4.7106    0.9835 O   0  0  0  0  0
    8.5836    4.7458   -1.2058 N   0  0  0  0  0
    7.4797    5.9753   -1.0450 S   0  0  0  0  0
    7.1977    6.4577   -2.3794 O   0  0  0  0  0
    6.4091    5.5446   -0.1707 O   0  0  0  0  0
    8.1989    7.3004   -0.2585 C   0  0  0  0  0
    9.4023    7.9055   -0.5409 C   0  0  0  0  0
   10.3316    7.7292   -1.5151 N   0  0  0  0  0
   11.4437    8.3807   -1.3439 C   0  0  0  0  0
   11.8607    9.2846   -0.1893 C   0  0  0  0  0
   10.8587    9.4620    0.7120 C   0  0  0  0  0
    9.6128    8.8042    0.4979 N   0  0  0  0  0
    8.5019    8.9246    1.2956 N   0  0  0  0  0
    7.6933    7.9519    0.8689 C   0  0  0  0  0
   10.8525   10.1984    1.9033 N   0  0  0  0  0
   11.3095    9.6699    3.1562 C   0  0  0  0  0
   11.9012    8.4139    3.3385 C   0  0  0  0  0
   12.3230    7.9917    4.6003 C   0  0  0  0  0
   12.1721    8.8254    5.7146 C   0  0  0  0  0
   11.6160   10.0959    5.5388 C   0  0  0  0  0
   11.1845   10.5090    4.2764 C   0  0  0  0  0
   12.6563    8.3936    7.0665 C   0  0  0  0  0
   12.0680    7.5724    2.3070 F   0  0  0  0  0
   13.3189    9.6953   -0.2678 C   0  0  0  0  0
   14.0577    8.9012   -0.8704 O   0  0  0  0  0
   13.8530   10.9025    0.1595 N   0  0  0  0  0
   13.2466   11.8353    1.0946 C   0  0  0  0  0
   14.2616   12.6367    1.8954 C   0  0  0  0  0
   15.2001   13.4312    0.9915 C   0  0  0  0  0
   15.5045   12.7089   -0.3267 C   0  0  0  0  0
   15.2373   11.2083   -0.2352 C   0  0  0  0  0
   16.4129   13.8559    1.7660 C   0  0  0  0  0
   17.3873   13.0821    2.3831 C   0  0  0  0  0
   18.3708   13.7236    3.1395 C   0  0  0  0  0
   18.3747   15.1200    3.2634 C   0  0  0  0  0
   17.4002   15.8891    2.6257 C   0  0  0  0  0
   16.4281   15.2373    1.8837 C   0  0  0  0  0
   15.2870   15.8164    1.1387 C   0  0  0  0  0
   14.5306   14.6839    0.6577 O   0  0  0  0  0
    9.7836    0.9403   -2.7521 H   0  0  0  0  0
    8.5560    1.8140   -1.8158 H   0  0  0  0  0
    9.7267    0.7812   -0.9864 H   0  0  0  0  0
   10.4475    3.3301   -2.5415 H   0  0  0  0  0
   11.5879    2.2935   -1.6731 H   0  0  0  0  0
   10.8510    3.0896    0.3658 H   0  0  0  0  0
    8.8394    4.5784   -2.1676 H   0  0  0  0  0
   12.1924    8.2775   -2.1488 H   0  0  0  0  0
    6.7713    7.7567    1.4042 H   0  0  0  0  0
    9.8717   10.4609    2.0994 H   0  0  0  0  0
   12.7651    7.0043    4.6983 H   0  0  0  0  0
   11.5121   10.7743    6.3834 H   0  0  0  0  0
   10.7573   11.5036    4.1660 H   0  0  0  0  0
   12.5961    7.3060    7.1754 H   0  0  0  0  0
   12.0411    8.8341    7.8586 H   0  0  0  0  0
   13.6945    8.7085    7.2092 H   0  0  0  0  0
   12.7291   11.2646    1.8397 H   0  0  0  0  0
   12.5413   12.4720    0.5534 H   0  0  0  0  0
   13.7293   13.2989    2.5901 H   0  0  0  0  0
   14.8294   11.9268    2.5136 H   0  0  0  0  0
   14.8764   13.1213   -1.1283 H   0  0  0  0  0
   16.5419   12.8777   -0.6412 H   0  0  0  0  0
   15.4574   10.7543   -1.2085 H   0  0  0  0  0
   15.9011   10.7371    0.4993 H   0  0  0  0  0
   17.3786   11.9989    2.3096 H   0  0  0  0  0
   19.1320   13.1363    3.6478 H   0  0  0  0  0
   19.1391   15.6053    3.8656 H   0  0  0  0  0
   17.3998   16.9700    2.7246 H   0  0  0  0  0
   14.6377   16.4187    1.7797 H   0  0  0  0  0
   15.6204   16.3997    0.2759 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
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  2 48  1  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
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 28 30  1  0  0  0
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 30 31  1  0  0  0
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 36 37  2  0  0  0
 37 38  1  0  0  0
 37 68  1  0  0  0
 38 39  2  0  0  0
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 42 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3733065

>  <PubChem CID>
90312791

>  <Formula>
C29H30FN7O5S

>  <Molecular Weight>
607.661000

>  <IUPAC Name>
1-ethyl-3-[7-(2-fluoro-4-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)C)F)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
CCNC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=C(C=C3)C)F)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C29H30FN7O5S/c1-3-31-28(39)35-43(40,41)24-16-33-37-25(34-23-9-8-18(2)14-22(23)30)20(15-32-26(24)37)27(38)36-12-10-29(11-13-36)21-7-5-4-6-19(21)17-42-29/h4-9,14-16,34H,3,10-13,17H2,1-2H3,(H2,31,35,39)

>  <InChI Key>
AGHBCPQXJDLLNY-UHFFFAOYSA-N

